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PUBCHEM-ZINC05132139

 MMsINC code: MMs03207098
Type: Neutral
Formula: C14H22O
SMILES:   OC\C(=C\C=C\1/C2CC(CC2)C/1(C)C)\C
InChI:   InChI=1/C14H22O/c1-10(9-15)4-7-13-11-5-6-12(8-11)14(13,2)3/h4,7,11-12,15H,5-6,8-9H2,1-3H3/b10-4-,13-7+/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -4.26849  SlogP: 3.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152367  Sterimol/B1: 2.89344  Sterimol/B2: 3.6645  Sterimol/B3: 3.69366
  Sterimol/B4: 5.63328  Sterimol/L: 12.022 
 
 Surface and Volume Properties
  Accessible surface: 444.221  Positive charged surface: 318.757  Negative charged surface: 125.464  Volume: 234.875
  Hydrophobic surface: 349.229  Hydrophilic surface: 94.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.